ABINIT¶

Introduction¶

ABINIT is a density-functional theory code based on pseudopotentials and a planewave basis.

Environment variables¶

ASE_ABINIT_COMMAND

Must be set to something like this:

abinit < PREFIX.files > PREFIX.log


where abinit is the executable (abinis for version prior to 6).

ABINIT_PP_PATH

A directory containing the pseudopotential files (at least of .fhi type).

Abinit does not provide tarballs of pseudopotentials so the easiest way is to download and unpack https://wiki.fysik.dtu.dk/abinit-files/abinit-pseudopotentials-2.tar.gz

export ASE_ABINIT_COMMAND="abinit < PREFIX.files > PREFIX.log"
PP=${HOME}/abinit-pseudopotentials-2 export ABINIT_PP_PATH=$PP/LDA_FHI
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_HGH:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_PAW:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_TM:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_HGHK:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_PAW:$ABINIT_PP_PATH


ABINIT Calculator¶

Abinit does not specify a default value for the plane-wave cutoff energy. You need to set them as in the example at the bottom of the page, otherwise calculations will fail. Calculations wihout k-points are not parallelized by default and will fail! To enable band paralellization specify Number of BanDs in a BLOCK (nbdblock).

In Abinit version 7 and above, the autoparal=1 argument sets the best parallelization options, but the command line for execution should include the mpirun command, e.g.:

ASE_ABINIT_COMMAND="mpirun -np 4 abinit  < PREFIX.files > PREFIX.log"


Pseudopotentials¶

Pseudopotentials in the ABINIT format are available on the pseudopotentials website. A database of user contributed pseudopotentials is also available there.

The best potentials are gathered into the so called JTH archive, in the PAW/XML format, specified by GPAW. You should then add the correct path to ABINIT_PP_PATH:

ABINIT_PP_PATH=$PP/GGA_PBE:$ABINIT_PP_PATH
ABINIT_PP_PATH=$PP/LDA_PW:$ABINIT_PP_PATH


At execution, you can select the potential database to use with the pps argument, as one of ‘fhi’, ‘hgh’, ‘hgh.sc’, ‘hgh.k’, ‘tm’, ‘paw’, ‘pawxml’.

Example 1¶

Here is an example of how to calculate the total energy for bulk Silicon ase/test/calculator/abinit/test_abinit_Si.py.